(1S,6R)-3-methyl-9-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 360463
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)C/C(=C/c1ccccc1)/C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C18H24N2O/c1-14(10-15-6-4-3-5-7-15)12-20-16-8-9-17(20)13-19(2)18(21)11-16/h3-7,10,16-17H,8-9,11-13H2,1-2H3/b14-10+/t16-,17+/m1/s1
• InChIKey: MKSJZDQMAGVAKO-KPJVXMDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-methyl-9-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-3-methyl-9-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-3-methyl-9-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8444869
• LogD (pH = 7.4): 0.5908591
• Log P: 2.4771318
• Molar Refractivity: 86.5133 cm^3
• Polarizability: 33.557503 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.81
• LOG S: -3.67
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3